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TitleInhibitors of Plasmodial Serine Hydroxymethyltransferase (SHMT): Cocrystal Structures of Pyrazolopyrans with Potent Blood- and Liver-Stage Activities.
Journal, issue, pagesJ. Med. Chem., Vol. 58, Page 3117-3130, Year 2015
Publish dateJun 2, 2014 (structure data deposition date)
AuthorsWitschel, M.C. / Rottmann, M. / Schwab, A. / Leartsakulpanich, U. / Chitnumsub, P. / Seet, M. / Tonazzi, S. / Schwertz, G. / Stelzer, F. / Mietzner, T. ...Witschel, M.C. / Rottmann, M. / Schwab, A. / Leartsakulpanich, U. / Chitnumsub, P. / Seet, M. / Tonazzi, S. / Schwertz, G. / Stelzer, F. / Mietzner, T. / McNamara, C. / Thater, F. / Freymond, C. / Jaruwat, A. / Pinthong, C. / Riangrungroj, P. / Oufir, M. / Hamburger, M. / Maser, P. / Sanz-Alonso, L.M. / Charman, S. / Wittlin, S. / Yuthavong, Y. / Chaiyen, P. / Diederich, F.
External linksJ. Med. Chem. / PubMed:25785478
MethodsX-ray diffraction
Resolution2.2 - 2.7 Å
Structure data

PDB-4tmr:
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 99S: methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate .
Method: X-RAY DIFFRACTION / Resolution: 2.7 Å

PDB-4tn4:
Crystal structure of ternary complex of Plasmodium vivax SHMT with glycine and a novel pyrazolopyran 33G: (4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-PLG:
N-GLYCINE-[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YL-METHANE]

ChemComp-99S:
methyl 5-{3-[(4S)-6-amino-5-cyano-3-methyl-4-(propan-2-yl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-5-cyanophenyl}thiophene-2-carboxylate

ChemComp-CL:
Unknown entry

ChemComp-HOH:
WATER

ChemComp-BME:
BETA-MERCAPTOETHANOL

ChemComp-33G:
(4S)-6-amino-4-(5-cyano-3'-fluorobiphenyl-3-yl)-4-cyclobutyl-3-methyl-2,4-dihydropyrano[2,3-c]pyrazole-5-carbonitrile

Source
  • plasmodium vivax (malaria parasite P. vivax)
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / alpha and beta protein / Transferase / methyltransferase activity / Inhibitor / TRANSFERASE-TRANSFERASE INHIBITOR complex

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